[(10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-[(5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropyl]carbamate

C37H63NO7 — CID 143714497

About [(10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-[(5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropyl]carbamate

[(10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-[(5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropyl]carbamate (PubChem CID 143714497) has the molecular formula C37H63NO7 and a molecular weight of 633.91 g/mol. Its IUPAC name is [(10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-[(5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropyl]carbamate.

Molecular Properties

• Compound Name: [(10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-[(5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropyl]carbamate
• PubChem CID: 143714497
• Molecular Formula: C37H63NO7
• Molecular Weight: 633.91 g/mol
• Exact Mass: 633.46
• IUPAC Name: [(10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-[(5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropyl]carbamate
• SMILES: CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)NCCCOC5OC(C)[C@H](O)C(O)C5O)CC[C@]4(C)C3CC[C@]12C
• InChI: InChI=1S/C37H63NO7/c1-22(2)9-7-10-23(3)28-13-14-29-27-12-11-25-21-26(15-17-36(25,5)30(27)16-18-37(28,29)6)45-35(42)38-19-8-20-43-34-33(41)32(40)31(39)24(4)44-34/h11,22-24,26-34,39-41H,7-10,12-21H2,1-6H3,(H,38,42)/t23?,24?,26?,27?,28?,29?,30?,31-,32?,33?,34?,36-,37+/m0/s1
• InChIKey: HHEKSBWGGMMCNH-LCHAKYTMSA-N
• XLogP: 6.36
• TPSA: 117.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.91
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-[(5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropyl]carbamate?

The IUPAC name of [(10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-[(5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropyl]carbamate (CID 143714497) is [(10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-[(5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropyl]carbamate.

What is the SMILES notation for [(10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-[(5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropyl]carbamate?

The canonical SMILES for [(10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-[(5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropyl]carbamate is CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)NCCCOC5OC(C)[C@H](O)C(O)C5O)CC[C@]4(C)C3CC[C@]12C.

What is the InChIKey of [(10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-[(5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropyl]carbamate?

The InChIKey is HHEKSBWGGMMCNH-LCHAKYTMSA-N. The full InChI is InChI=1S/C37H63NO7/c1-22(2)9-7-10-23(3)28-13-14-29-27-12-11-25-21-26(15-17-36(25,5)30(27)16-18-37(28,29)6)45-35(42)38-19-8-20-43-34-33(41)32(40)31(39)24(4)44-34/h11,22-24,26-34,39-41H,7-10,12-21H2,1-6H3,(H,38,42)/t23?,24?,26?,27?,28?,29?,30?,31-,32?,33?,34?,36-,37+/m0/s1.

What are the key properties of [(10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-[(5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropyl]carbamate?

[(10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-[(5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropyl]carbamate has a molecular weight of 633.91 g/mol, XLogP of 6.36, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-[(5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropyl]carbamate is sourced from PubChem (CID 143714497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).